ISSN:
1432-2234
Keywords:
Key words: Optimized basis sets – Slater-type functions – Common exponent restriction – Hartree–Fock energies – Atoms He to Ar
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Double- and triple-zeta basis sets of Slater-type functions (STFs) are developed for the 17 atoms from He to Ar. For computational economy, the exponents of STFs corresponding to the same atomic subshell are restricted to be common. Instead, the principal quantum numbers of the STFs are thoroughly optimized within the framework of integer values to reduce the energy loss due to the common exponent restriction.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000125
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